2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide

C14H19IN2O4S — CID 2929586

IUPAC2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(I)cc1
InChIInChI=1S/C14H19IN2O4S/c1-22(19,20)17(12-6-4-11(15)5-7-12)10-14(18)16-9-13-3-2-8-21-13/h4-7,13H,2-3,8-10H2,1H3,(H,16,18)
InChIKeyQQKLEOODSOYEGN-UHFFFAOYSA-N
MW438.29 g/mol
LogP1.35
Rot. Bonds6

About 2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide

2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2929586) has the molecular formula C14H19IN2O4S and a molecular weight of 438.29 g/mol. Its IUPAC name is 2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2929586
Molecular FormulaC14H19IN2O4S
Molecular Weight438.29 g/mol
Exact Mass438.01
IUPAC Name2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(I)cc1
InChIInChI=1S/C14H19IN2O4S/c1-22(19,20)17(12-6-4-11(15)5-7-12)10-14(18)16-9-13-3-2-8-21-13/h4-7,13H,2-3,8-10H2,1H3,(H,16,18)
InChIKeyQQKLEOODSOYEGN-UHFFFAOYSA-N
XLogP1.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide (CID 2929586) is 2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide is CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(I)cc1.
What is the InChIKey of 2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is QQKLEOODSOYEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O4S/c1-22(19,20)17(12-6-4-11(15)5-7-12)10-14(18)16-9-13-3-2-8-21-13/h4-7,13H,2-3,8-10H2,1H3,(H,16,18).
What are the key properties of 2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 438.29 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2929586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).